Obeticholic acid

About This Item

Molecular Formula	C₂₆H₄₄O₄
CAS Number	459789-99-2

FC-0764226

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Properties

Chemical Identifiers

IUPAC Name	(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES	CCC1C2CC(CCC2(C3CCC4(C(C3C1O)CCC4C(C)CCC(=O)O)C)C)O
InChI Key	ZXERDUOLZKYMJM-ZWECCWDJSA-N
InChI	InChI=1S/C26H44O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h15-21,23-24,27,30H,5-14H2,1-4H3,(H,28,29)/t15-,16-,17-,18-,19+,20+,21+,23+,24-,25-,26-/m1/s1

Physical Properties

Boiling Point	562.9±25
Melting Point	108-110
Flash Point	308.3±19.7 °C
Density	1.1±0.1 g/cm3

Safety Information

Hazard Class

Warning

Flash Point

308.3±19.7 °C

Please refer to the Safety Data Sheet (SDS) for complete handling, storage, and disposal instructions. Follow all applicable regulations when working with this chemical reagent.